[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone

C31H36FN5O — CID 44602971

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C31H36FN5O/c32-31(12-17-35(18-13-31)20-23-9-14-34-29(33)19-23)30(38)36-15-10-26(11-16-36)37-21-24-5-1-3-7-27(24)28-8-4-2-6-25(28)22-37/h1-9,14,19,26H,10-13,15-18,20-22H2,(H2,33,34)
InChIKeyNEPGOHXZJPYLLQ-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.64
Rot. Bonds4

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone (PubChem CID 44602971) has the molecular formula C31H36FN5O and a molecular weight of 513.66 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
PubChem CID44602971
Molecular FormulaC31H36FN5O
Molecular Weight513.66 g/mol
Exact Mass513.29
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C31H36FN5O/c32-31(12-17-35(18-13-31)20-23-9-14-34-29(33)19-23)30(38)36-15-10-26(11-16-36)37-21-24-5-1-3-7-27(24)28-8-4-2-6-25(28)22-37/h1-9,14,19,26H,10-13,15-18,20-22H2,(H2,33,34)
InChIKeyNEPGOHXZJPYLLQ-UHFFFAOYSA-N
XLogP4.64
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone (CID 44602971) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone?
The InChIKey is NEPGOHXZJPYLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O/c32-31(12-17-35(18-13-31)20-23-9-14-34-29(33)19-23)30(38)36-15-10-26(11-16-36)37-21-24-5-1-3-7-27(24)28-8-4-2-6-25(28)22-37/h1-9,14,19,26H,10-13,15-18,20-22H2,(H2,33,34).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone has a molecular weight of 513.66 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 44602971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).